                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/allergy-mdsimulation/2vxq/313k
Process ID:   16133
Command line:
  gmx mdrun -deffnm nvt -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7742 64-Core Processor                
    Family: 23   Model: 49   Stepping: 0
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068871774208 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243706880 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:23:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:24:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:41:00.0  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:44:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:45:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0
      0000:a3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:a4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 107170783
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 72
   fourier-ny                     = 72
   fourier-nz                     = 72
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = No
   pcoupltype                     = Isotropic
   nstpcouple                     = -1
   tau-p                          = 1
   compressibility (3x3):
      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   ref-p (3x3):
      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = false
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     19865.7      190605
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.112


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 35786, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.415 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.420 nm, LJ-14, atoms 644 652
  multi-body bonded interactions: 0.509 nm, CMAP Dih., atoms 4712 4729
Minimum cell size due to bonded interactions: 0.559 nm
Guess for relative PME load: 0.13
Will use 224 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 224 cells with a minimum initial size of 0.699 nm
The maximum allowed number of cells is: X 13 Y 13 Z 11
Domain decomposition grid 8 x 4 x 7, separate PME ranks 32
PME domain decomposition: 8 x 4 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 2 Y 1 Z 2
The initial domain decomposition cell size is: X 1.16 nm Y 2.33 nm Z 1.15 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.390 nm
            two-body bonded interactions  (-rdd)   1.390 nm
          multi-body bonded interactions  (-rdd)   1.152 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.830 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.71 Y 0.36 Z 0.72
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.390 nm
            two-body bonded interactions  (-rdd)   1.390 nm
          multi-body bonded interactions  (-rdd)   0.830 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.2581e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.112 nm, rlist 1.112 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Removing pbc first time

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 3909

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 103227 Atoms
Atom distribution over 224 domains: av 460 stddev 36 min 408 max 538

Constraining the starting coordinates (step 0)

Constraining the coordinates at t0-dt (step 0)
RMS relative constraint deviation after constraining: 0.00e+00
Initial temperature: 313.979 K

Started mdrun on rank 0 Fri Aug 19 08:23:43 2022

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.52762e+03    7.14827e+03    1.16344e+04    4.78763e+02   -2.63868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21352e+03    1.13465e+05    2.22535e+05   -1.38391e+04   -1.91722e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04622e+04    4.79177e-03   -1.56024e+06    2.74819e+05   -1.28542e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28542e+06    3.14087e+02   -2.19223e+02   -3.33749e+03    3.91078e-06


DD  step 49 load imb.: force 15.0%  pme mesh/force 1.381

step 100 Turning on dynamic load balancing, because the performance loss due to load imbalance is 8.8 %.

DD  load balancing is limited by minimum cell size in dimension Z
DD  step 499  vol min/aver 0.641! load imb.: force  8.8%  pme mesh/force 0.991
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91909e+03    1.83968e+04    1.41218e+04    1.21019e+03   -2.71392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35609e+03    1.12352e+05    2.20133e+05   -1.38391e+04   -1.70219e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.07580e+04    4.86980e+03   -1.32462e+06    2.70820e+05   -1.05380e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28261e+06    3.09517e+02   -2.19223e+02    7.62919e+01    3.69099e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 999  vol min/aver 0.621! load imb.: force  8.5%  pme mesh/force 0.986
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08794e+03    1.85379e+04    1.41773e+04    1.27132e+03   -2.66038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20633e+03    1.12188e+05    2.12789e+05   -1.38391e+04   -1.69054e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06800e+04    4.42401e+03   -1.32067e+06    2.74321e+05   -1.04635e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28257e+06    3.13518e+02   -2.19223e+02    1.73885e+02    3.78587e-06

step 1150: timed with pme grid 72 72 72, coulomb cutoff 1.000: 149.7 M-cycles
step 1250: timed with pme grid 60 60 60, coulomb cutoff 1.188: 235.8 M-cycles
step 1350: timed with pme grid 64 64 64, coulomb cutoff 1.114: 210.8 M-cycles
step 1450: timed with pme grid 72 72 72, coulomb cutoff 1.000: 218.8 M-cycles
              optimal pme grid 72 72 72, coulomb cutoff 1.000

DD  step 1499  vol min/aver 0.581  load imb.: force 10.8%  pme mesh/force 1.097
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00341e+03    1.88421e+04    1.38880e+04    1.22078e+03   -2.65924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36736e+03    1.12884e+05    2.11103e+05   -1.38391e+04   -1.68982e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04898e+04    4.25545e+03   -1.32127e+06    2.74397e+05   -1.04687e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28250e+06    3.13605e+02   -2.19223e+02   -1.82456e+02    3.90891e-06


DD  step 1999  vol min/aver 0.614  load imb.: force  7.7%  pme mesh/force 1.008

step 2000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 224 domains: av 460 stddev 33 min 405 max 536
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22575e+03    1.90793e+04    1.40249e+04    1.22024e+03   -2.65879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16839e+03    1.12354e+05    2.13280e+05   -1.38391e+04   -1.68911e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06072e+04    4.36287e+03   -1.31829e+06    2.73272e+05   -1.04501e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28239e+06    3.12320e+02   -2.19223e+02    4.17045e+01    3.89466e-06


DD  step 2499 load imb.: force 18.1%  pme mesh/force 0.982
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44098e+03    1.89082e+04    1.37569e+04    1.29191e+03   -2.70228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.38408e+03    1.12402e+05    2.13936e+05   -1.38391e+04   -1.69275e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02799e+04    4.15653e+03   -1.32174e+06    2.73014e+05   -1.04873e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28234e+06    3.12025e+02   -2.19223e+02    3.38401e+02    3.85928e-06


DD  step 2999 load imb.: force 18.5%  pme mesh/force 0.986
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35831e+03    1.92544e+04    1.38429e+04    1.27140e+03   -2.64182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23537e+03    1.12181e+05    2.11244e+05   -1.38391e+04   -1.68941e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05783e+04    4.35553e+03   -1.32057e+06    2.74112e+05   -1.04646e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28236e+06    3.13280e+02   -2.19223e+02   -4.00633e+02    4.02054e-06


DD  step 3499 load imb.: force 16.4%  pme mesh/force 0.961
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21136e+03    1.88358e+04    1.39174e+04    1.29294e+03   -2.65124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27079e+03    1.12803e+05    2.11905e+05   -1.38391e+04   -1.69252e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05472e+04    4.00764e+03   -1.32322e+06    2.74569e+05   -1.04865e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28231e+06    3.13802e+02   -2.19223e+02    5.35807e+01    3.93475e-06


DD  step 3999 load imb.: force 17.4%  pme mesh/force 0.983
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39307e+03    1.88155e+04    1.38266e+04    1.23261e+03   -2.67198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22166e+03    1.12418e+05    2.13847e+05   -1.38391e+04   -1.69525e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03899e+04    4.22517e+03   -1.32439e+06    2.75085e+05   -1.04931e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28230e+06    3.14391e+02   -2.19223e+02    2.50554e+02    4.06080e-06


DD  step 4499 load imb.: force 19.2%  pme mesh/force 0.964
           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37443e+03    1.91460e+04    1.37857e+04    1.16991e+03   -2.61788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32904e+03    1.12397e+05    2.13175e+05   -1.38391e+04   -1.69293e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04995e+04    4.07874e+03   -1.32243e+06    2.72447e+05   -1.04998e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28223e+06    3.11376e+02   -2.19223e+02    6.48422e+00    3.92161e-06


DD  step 4999 load imb.: force 18.4%  pme mesh/force 0.977
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37775e+03    1.90633e+04    1.38175e+04    1.28112e+03   -2.64161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05477e+03    1.12782e+05    2.15462e+05   -1.38391e+04   -1.69429e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06244e+04    4.04505e+03   -1.32127e+06    2.75153e+05   -1.04611e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28219e+06    3.14469e+02   -2.19223e+02    3.01496e+02    4.01564e-06


DD  step 5499 load imb.: force 18.2%  pme mesh/force 0.965
           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33965e+03    1.91516e+04    1.39208e+04    1.26895e+03   -2.66895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21940e+03    1.12628e+05    2.14987e+05   -1.38391e+04   -1.69344e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05612e+04    4.28900e+03   -1.32058e+06    2.72570e+05   -1.04801e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28216e+06    3.11517e+02   -2.19223e+02    4.76020e+02    4.06955e-06


DD  step 5999 load imb.: force 18.5%  pme mesh/force 0.986
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27355e+03    1.91083e+04    1.36036e+04    1.20058e+03   -2.72538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.24841e+03    1.12270e+05    2.12066e+05   -1.38391e+04   -1.69169e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06667e+04    4.09178e+03   -1.32272e+06    2.72820e+05   -1.04990e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28217e+06    3.11802e+02   -2.19223e+02    3.11836e+02    3.85196e-06


DD  step 6499 load imb.: force 18.9%  pme mesh/force 0.972
           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38563e+03    1.90780e+04    1.36410e+04    1.13565e+03   -2.70437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19877e+03    1.12558e+05    2.12257e+05   -1.38391e+04   -1.69270e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03737e+04    4.14135e+03   -1.32347e+06    2.74136e+05   -1.04933e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28209e+06    3.13306e+02   -2.19223e+02    3.88749e+02    4.11520e-06


DD  step 6999 load imb.: force 19.6%  pme mesh/force 0.967
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79195e+03    1.90987e+04    1.35246e+04    1.18584e+03   -2.70167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15324e+03    1.12449e+05    2.13854e+05   -1.38391e+04   -1.69414e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05494e+04    4.06651e+03   -1.32300e+06    2.73103e+05   -1.04990e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28204e+06    3.12126e+02   -2.19223e+02   -2.51418e+02    3.99506e-06


DD  step 7499 load imb.: force 18.5%  pme mesh/force 0.975
           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70469e+03    1.92573e+04    1.36803e+04    1.28362e+03   -2.63587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00716e+03    1.12630e+05    2.12560e+05   -1.38391e+04   -1.69311e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04772e+04    4.20849e+03   -1.32278e+06    2.75451e+05   -1.04733e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28203e+06    3.14809e+02   -2.19223e+02    7.16667e+01    4.12757e-06


DD  step 7999 load imb.: force 18.1%  pme mesh/force 0.963
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18109e+03    1.92268e+04    1.38213e+04    1.26675e+03   -2.70872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14162e+03    1.12482e+05    2.12363e+05   -1.38391e+04   -1.69398e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04895e+04    4.21080e+03   -1.32435e+06    2.73260e+05   -1.05109e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28204e+06    3.12306e+02   -2.19223e+02    2.36380e+01    4.01482e-06


DD  step 8499 load imb.: force 19.3%  pme mesh/force 0.966
           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41174e+03    1.87877e+04    1.35252e+04    1.20613e+03   -2.64750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17049e+03    1.12276e+05    2.10111e+05   -1.38391e+04   -1.69052e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02717e+04    4.07424e+03   -1.32417e+06    2.73968e+05   -1.05020e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28201e+06    3.13115e+02   -2.19223e+02   -3.01192e+02    4.07133e-06


DD  step 8999 load imb.: force 18.8%  pme mesh/force 0.951
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52547e+03    1.95159e+04    1.38560e+04    1.21251e+03   -2.65814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27270e+03    1.12135e+05    2.12653e+05   -1.38391e+04   -1.69155e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03921e+04    4.20983e+03   -1.32128e+06    2.74898e+05   -1.04638e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28195e+06    3.14177e+02   -2.19223e+02    5.46550e+01    3.99282e-06


DD  step 9499 load imb.: force 18.4%  pme mesh/force 0.975
           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24714e+03    1.90898e+04    1.36392e+04    1.30026e+03   -2.63058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.38894e+03    1.12543e+05    2.11955e+05   -1.38391e+04   -1.69172e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04701e+04    3.99043e+03   -1.32257e+06    2.73791e+05   -1.04878e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28193e+06    3.12912e+02   -2.19223e+02    5.26646e+02    3.87645e-06


DD  step 9999 load imb.: force 18.0%  pme mesh/force 0.954

step 10000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.7 %.
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45493e+03    1.89799e+04    1.37385e+04    1.25322e+03   -2.65197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21318e+03    1.12629e+05    2.11524e+05   -1.38391e+04   -1.69264e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04187e+04    4.06608e+03   -1.32386e+06    2.74262e+05   -1.04960e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28192e+06    3.13450e+02   -2.19223e+02    1.21666e+02    3.82740e-06


DD  step 10499  vol min/aver 0.598  load imb.: force  7.7%  pme mesh/force 0.995
           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58868e+03    1.90118e+04    1.38606e+04    1.15185e+03   -2.69796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.26330e+03    1.12364e+05    2.12464e+05   -1.38391e+04   -1.69255e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03494e+04    3.95099e+03   -1.32308e+06    2.73182e+05   -1.04990e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28186e+06    3.12217e+02   -2.19223e+02   -4.11701e+02    4.06200e-06


DD  step 10999  vol min/aver 0.591  load imb.: force  8.5%  pme mesh/force 1.003
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47086e+03    1.88621e+04    1.37953e+04    1.18340e+03   -2.67860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.34865e+03    1.12458e+05    2.12413e+05   -1.38391e+04   -1.69174e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03564e+04    3.91574e+03   -1.32246e+06    2.73879e+05   -1.04858e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28184e+06    3.13013e+02   -2.19223e+02    3.81039e+02    4.05733e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 11499  vol min/aver 0.593! load imb.: force  8.3%  pme mesh/force 0.999
           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55469e+03    1.91953e+04    1.38981e+04    1.30241e+03   -2.61600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29203e+03    1.12022e+05    2.13267e+05   -1.38391e+04   -1.69171e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03952e+04    4.05879e+03   -1.32118e+06    2.71782e+05   -1.04939e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28178e+06    3.10616e+02   -2.19223e+02    2.82645e+02    3.93638e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 11999  vol min/aver 0.614! load imb.: force  8.2%  pme mesh/force 1.003
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42900e+03    1.89604e+04    1.37275e+04    1.26852e+03   -2.65750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.30927e+03    1.12337e+05    2.10167e+05   -1.38391e+04   -1.68949e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04356e+04    3.94675e+03   -1.32241e+06    2.72854e+05   -1.04956e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28176e+06    3.11841e+02   -2.19223e+02   -1.94726e+02    3.95071e-06


DD  step 12499  vol min/aver 0.603  load imb.: force  8.1%  pme mesh/force 0.998
           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28306e+03    1.95206e+04    1.38045e+04    1.19663e+03   -2.61965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15169e+03    1.11978e+05    2.13014e+05   -1.38391e+04   -1.69356e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04847e+04    3.91060e+03   -1.32368e+06    2.74690e+05   -1.04899e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28174e+06    3.13940e+02   -2.19223e+02    1.28654e+02    4.06462e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 12999  vol min/aver 0.631! load imb.: force  8.4%  pme mesh/force 0.893
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51987e+03    1.92496e+04    1.37521e+04    1.22102e+03   -2.59962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.30573e+03    1.12849e+05    2.15434e+05   -1.38391e+04   -1.69635e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03105e+04    3.92460e+03   -1.32322e+06    2.76344e+05   -1.04687e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28170e+06    3.15830e+02   -2.19223e+02    4.70276e+02    3.99548e-06


DD  step 13499  vol min/aver 0.609  load imb.: force  9.1%  pme mesh/force 0.998
           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51204e+03    1.90059e+04    1.38444e+04    1.20542e+03   -2.69909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22713e+03    1.12201e+05    2.11890e+05   -1.38391e+04   -1.69289e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04952e+04    3.89171e+03   -1.32415e+06    2.71941e+05   -1.05221e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28168e+06    3.10798e+02   -2.19223e+02   -4.19870e+02    3.96122e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 13999  vol min/aver 0.610! load imb.: force  7.3%  pme mesh/force 1.003
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39199e+03    1.88072e+04    1.36871e+04    1.21495e+03   -2.60033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32813e+03    1.12479e+05    2.13940e+05   -1.38391e+04   -1.69542e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06109e+04    3.89349e+03   -1.32451e+06    2.71818e+05   -1.05269e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28166e+06    3.10658e+02   -2.19223e+02   -1.41547e+02    3.99806e-06


DD  step 14499  vol min/aver 0.600  load imb.: force  7.9%  pme mesh/force 0.992
           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41587e+03    1.90315e+04    1.38231e+04    1.27250e+03   -2.68640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21346e+03    1.12216e+05    2.11375e+05   -1.38391e+04   -1.69266e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04896e+04    3.91070e+03   -1.32444e+06    2.74222e+05   -1.05022e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28163e+06    3.13405e+02   -2.19223e+02   -9.28591e+01    4.02257e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 14999  vol min/aver 0.636! load imb.: force 12.2%  pme mesh/force 1.025
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30599e+03    1.89413e+04    1.38579e+04    1.24738e+03   -2.67000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32265e+03    1.13161e+05    2.12572e+05   -1.38391e+04   -1.69404e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04938e+04    3.98461e+03   -1.32366e+06    2.74435e+05   -1.04923e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28158e+06    3.13648e+02   -2.19223e+02   -1.57629e+01    3.93462e-06


DD  step 15499  vol min/aver 0.614  load imb.: force  8.5%  pme mesh/force 1.016
           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56636e+03    1.90951e+04    1.37897e+04    1.11442e+03   -2.63549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10936e+03    1.12771e+05    2.14835e+05   -1.38391e+04   -1.69605e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03722e+04    3.81929e+03   -1.32405e+06    2.74469e+05   -1.04958e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28159e+06    3.13687e+02   -2.19223e+02    1.52262e+02    4.02449e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 15999  vol min/aver 0.614! load imb.: force  7.4%  pme mesh/force 0.993
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48314e+03    1.88943e+04    1.38144e+04    1.24356e+03   -2.66047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22154e+03    1.12407e+05    2.12300e+05   -1.38391e+04   -1.69126e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05162e+04    3.97660e+03   -1.32190e+06    2.73713e+05   -1.04818e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28154e+06    3.12823e+02   -2.19223e+02    3.69993e+02    4.02134e-06


DD  step 16499  vol min/aver 0.605  load imb.: force 10.3%  pme mesh/force 1.004
           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29557e+03    1.92771e+04    1.38057e+04    1.18740e+03   -2.71987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27966e+03    1.12762e+05    2.09497e+05   -1.38391e+04   -1.68824e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03345e+04    4.07127e+03   -1.32129e+06    2.74067e+05   -1.04722e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28151e+06    3.13228e+02   -2.19223e+02    1.47333e+02    3.86842e-06


DD  step 16999  vol min/aver 0.656  load imb.: force  8.3%  pme mesh/force 0.989
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43989e+03    1.91928e+04    1.36844e+04    1.27440e+03   -2.59749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14256e+03    1.12827e+05    2.12308e+05   -1.38391e+04   -1.69405e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.01610e+04    4.07573e+03   -1.32438e+06    2.74045e+05   -1.05033e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28150e+06    3.13203e+02   -2.19223e+02    1.02760e+02    3.90195e-06


DD  step 17499  vol min/aver 0.609  load imb.: force  7.9%  pme mesh/force 1.001
           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57717e+03    1.87533e+04    1.37670e+04    1.20135e+03   -2.65374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16162e+03    1.12558e+05    2.11812e+05   -1.38391e+04   -1.69331e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03890e+04    4.07825e+03   -1.32450e+06    2.73736e+05   -1.05077e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28148e+06    3.12849e+02   -2.19223e+02    1.43364e+02    4.01643e-06


DD  step 17999  vol min/aver 0.630  load imb.: force  7.9%  pme mesh/force 1.001
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49732e+03    1.89535e+04    1.35669e+04    1.19873e+03   -2.66291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27584e+03    1.12655e+05    2.14686e+05   -1.38391e+04   -1.69587e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05379e+04    4.11678e+03   -1.32389e+06    2.74286e+05   -1.04960e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28140e+06    3.13478e+02   -2.19223e+02   -5.82322e+01    3.99217e-06


DD  step 18499  vol min/aver 0.587  load imb.: force  8.2%  pme mesh/force 0.988
           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28060e+03    1.91851e+04    1.36058e+04    1.23151e+03   -2.60990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27699e+03    1.12606e+05    2.12642e+05   -1.38391e+04   -1.69385e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03862e+04    4.05365e+03   -1.32403e+06    2.74559e+05   -1.04947e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28140e+06    3.13790e+02   -2.19223e+02   -3.87777e+01    3.98685e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 18999  vol min/aver 0.609! load imb.: force  8.6%  pme mesh/force 1.000
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50274e+03    1.91160e+04    1.35710e+04    1.12114e+03   -2.57002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12671e+03    1.12524e+05    2.13707e+05   -1.38391e+04   -1.69362e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04122e+04    4.14909e+03   -1.32280e+06    2.72929e+05   -1.04987e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28133e+06    3.11928e+02   -2.19223e+02    5.37266e+01    4.00020e-06


DD  step 19499  vol min/aver 0.636  load imb.: force  8.7%  pme mesh/force 0.979
           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34434e+03    1.94984e+04    1.37191e+04    1.28520e+03   -2.64818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20264e+03    1.12360e+05    2.12104e+05   -1.38391e+04   -1.69473e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04396e+04    4.01875e+03   -1.32524e+06    2.73655e+05   -1.05159e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28131e+06    3.12757e+02   -2.19223e+02   -3.53553e+02    4.04959e-06


DD  step 19999  vol min/aver 0.602  load imb.: force 11.7%  pme mesh/force 0.999
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24411e+03    1.92473e+04    1.37322e+04    1.23785e+03   -2.63578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18994e+03    1.12845e+05    2.12829e+05   -1.38391e+04   -1.69525e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03383e+04    4.20289e+03   -1.32486e+06    2.74367e+05   -1.05049e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28130e+06    3.13571e+02   -2.19223e+02   -5.30883e+01    3.88377e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 20499  vol min/aver 0.629! load imb.: force 10.3%  pme mesh/force 1.035
           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44579e+03    1.87779e+04    1.38232e+04    1.27951e+03   -2.69685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21633e+03    1.13117e+05    2.09583e+05   -1.38391e+04   -1.69025e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04139e+04    4.13641e+03   -1.32299e+06    2.75138e+05   -1.04785e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28130e+06    3.14451e+02   -2.19223e+02   -1.26686e+02    3.89813e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 20999  vol min/aver 0.620! load imb.: force  9.4%  pme mesh/force 1.001
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40997e+03    1.88596e+04    1.37644e+04    1.23481e+03   -2.70878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17048e+03    1.12477e+05    2.13362e+05   -1.38391e+04   -1.69516e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03449e+04    4.05341e+03   -1.32503e+06    2.74065e+05   -1.05096e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28123e+06    3.13226e+02   -2.19223e+02   -4.42872e+01    3.96238e-06


DD  step 21499  vol min/aver 0.610  load imb.: force  8.6%  pme mesh/force 1.008
           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40429e+03    1.90705e+04    1.38286e+04    1.31976e+03   -2.64178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.30565e+03    1.12731e+05    2.14694e+05   -1.38391e+04   -1.69734e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04679e+04    4.06533e+03   -1.32493e+06    2.73102e+05   -1.05183e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28117e+06    3.12125e+02   -2.19223e+02   -7.41919e+01    3.76137e-06


DD  load balancing is limited by minimum cell size in dimension X Z
DD  step 21999  vol min/aver 0.515! load imb.: force 47.6%  pme mesh/force 1.262

step 22000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 224 domains: av 460 stddev 34 min 420 max 525
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31358e+03    1.91691e+04    1.36474e+04    1.25615e+03   -2.70501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16182e+03    1.12626e+05    2.12502e+05   -1.38391e+04   -1.69389e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03950e+04    4.14893e+03   -1.32421e+06    2.73511e+05   -1.05070e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28118e+06    3.12592e+02   -2.19223e+02   -2.91453e+02    4.01976e-06


DD  step 22499 load imb.: force 32.2%  pme mesh/force 1.195
           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73486e+03    1.90224e+04    1.37995e+04    1.23482e+03   -2.69370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00825e+03    1.12554e+05    2.12445e+05   -1.38391e+04   -1.69003e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05269e+04    4.06259e+03   -1.32017e+06    2.75144e+05   -1.04503e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28116e+06    3.14459e+02   -2.19223e+02    3.03071e+02    4.09411e-06


DD  step 22999 load imb.: force 43.0%  pme mesh/force 0.974
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43650e+03    1.89317e+04    1.37165e+04    1.20379e+03   -2.68324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23945e+03    1.12490e+05    2.13574e+05   -1.38391e+04   -1.69337e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05300e+04    4.11693e+03   -1.32266e+06    2.71661e+05   -1.05099e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28108e+06    3.10478e+02   -2.19223e+02   -3.91818e+02    3.94507e-06


DD  step 23499 load imb.: force 44.7%  pme mesh/force 1.093
           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36124e+03    1.89266e+04    1.39502e+04    1.25368e+03   -2.72654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31023e+03    1.12528e+05    2.13425e+05   -1.38391e+04   -1.69524e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03227e+04    4.13327e+03   -1.32460e+06    2.74426e+05   -1.05017e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28109e+06    3.13639e+02   -2.19223e+02   -6.28512e+01    4.03715e-06


DD  step 23999 load imb.: force 60.1%  pme mesh/force 1.175
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24898e+03    1.91546e+04    1.37267e+04    1.16273e+03   -2.69338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17298e+03    1.12039e+05    2.13542e+05   -1.38391e+04   -1.69280e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03798e+04    4.00143e+03   -1.32290e+06    2.73120e+05   -1.04978e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28104e+06    3.12146e+02   -2.19223e+02   -1.49870e+02    4.09009e-06


DD  step 24499 load imb.: force 46.8%  pme mesh/force 1.314
           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38733e+03    1.90952e+04    1.34965e+04    1.24938e+03   -2.64381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11152e+03    1.12420e+05    2.10197e+05   -1.38391e+04   -1.68911e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04167e+04    4.21066e+03   -1.32201e+06    2.73193e+05   -1.04882e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28102e+06    3.12229e+02   -2.19223e+02    1.32326e+01    4.05310e-06


DD  step 24999 load imb.: force 43.3%  pme mesh/force 1.009
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44044e+03    1.91121e+04    1.36295e+04    1.21812e+03   -2.57909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20654e+03    1.12954e+05    2.12459e+05   -1.38391e+04   -1.69327e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04825e+04    4.05409e+03   -1.32313e+06    2.74218e+05   -1.04891e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28100e+06    3.13401e+02   -2.19223e+02    1.57844e+02    3.88686e-06


DD  step 25499 load imb.: force 35.5%  pme mesh/force 0.921
           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39818e+03    1.88034e+04    1.37038e+04    1.26192e+03   -2.64012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15127e+03    1.12384e+05    2.12423e+05   -1.38391e+04   -1.69446e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04872e+04    4.18080e+03   -1.32515e+06    2.72783e+05   -1.05237e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28098e+06    3.11760e+02   -2.19223e+02   -1.92820e+02    3.90908e-06


DD  step 25999 load imb.: force 45.5%  pme mesh/force 1.088
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35115e+03    1.89688e+04    1.37904e+04    1.16049e+03   -2.70580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.16078e+03    1.12478e+05    2.10288e+05   -1.38391e+04   -1.69010e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04180e+04    4.13632e+03   -1.32289e+06    2.74381e+05   -1.04851e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28097e+06    3.13587e+02   -2.19223e+02   -2.45514e+02    3.92449e-06


DD  step 26499 load imb.: force 36.1%  pme mesh/force 0.915
           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42881e+03    1.91857e+04    1.37408e+04    1.18598e+03   -2.71539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.30813e+03    1.12023e+05    2.12336e+05   -1.38391e+04   -1.69089e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.07811e+04    4.07609e+03   -1.32138e+06    2.73653e+05   -1.04773e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28091e+06    3.12754e+02   -2.19223e+02    2.77107e+02    3.88379e-06


DD  step 26999 load imb.: force 43.4%  pme mesh/force 1.215
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72826e+03    1.90305e+04    1.37289e+04    1.22733e+03   -2.59246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.19266e+03    1.12211e+05    2.12631e+05   -1.38391e+04   -1.69372e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05761e+04    4.05711e+03   -1.32377e+06    2.75462e+05   -1.04830e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28089e+06    3.14822e+02   -2.19223e+02   -1.07205e+02    3.85350e-06


DD  step 27499 load imb.: force 39.9%  pme mesh/force 1.085
           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47036e+03    1.91493e+04    1.36893e+04    1.19476e+03   -2.59230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17620e+03    1.12675e+05    2.11286e+05   -1.38391e+04   -1.69137e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03968e+04    4.13853e+03   -1.32262e+06    2.72884e+05   -1.04974e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28086e+06    3.11875e+02   -2.19223e+02   -1.79881e+02    3.93662e-06


DD  step 27999 load imb.: force 42.6%  pme mesh/force 1.001
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72330e+03    1.96285e+04    1.37117e+04    1.25656e+03   -2.58525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.10835e+03    1.12097e+05    2.09186e+05   -1.38391e+04   -1.68672e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05553e+04    4.09298e+03   -1.31978e+06    2.74751e+05   -1.04503e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28083e+06    3.14010e+02   -2.19223e+02   -2.26300e+02    3.94195e-06


DD  step 28499 load imb.: force 43.3%  pme mesh/force 1.165
           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47035e+03    1.94210e+04    1.37196e+04    1.19202e+03   -2.64813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20615e+03    1.12432e+05    2.10790e+05   -1.38391e+04   -1.69088e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03891e+04    4.09939e+03   -1.32264e+06    2.74549e+05   -1.04809e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28080e+06    3.13778e+02   -2.19223e+02   -2.88392e+02    4.06788e-06


DD  step 28999 load imb.: force 40.3%  pme mesh/force 0.997
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40454e+03    1.89903e+04    1.37132e+04    1.23791e+03   -2.69907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18070e+03    1.12646e+05    2.11380e+05   -1.38391e+04   -1.69004e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03328e+04    4.12042e+03   -1.32157e+06    2.74050e+05   -1.04752e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28081e+06    3.13208e+02   -2.19223e+02   -2.20942e+02    3.95666e-06


DD  step 29499 load imb.: force 38.3%  pme mesh/force 1.391
           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34830e+03    1.90712e+04    1.36292e+04    1.29057e+03   -2.58380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22326e+03    1.12372e+05    2.13425e+05   -1.38391e+04   -1.69470e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02577e+04    4.07715e+03   -1.32443e+06    2.74332e+05   -1.05010e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28078e+06    3.13531e+02   -2.19223e+02   -2.44310e+02    4.02908e-06


DD  step 29999 load imb.: force 44.7%  pme mesh/force 1.010
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47305e+03    1.93118e+04    1.39872e+04    1.21744e+03   -2.65173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14988e+03    1.12792e+05    2.12312e+05   -1.38391e+04   -1.69160e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04540e+04    4.08101e+03   -1.32131e+06    2.74132e+05   -1.04718e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28074e+06    3.13302e+02   -2.19223e+02   -3.14696e+02    3.90218e-06


DD  step 30499 load imb.: force 40.4%  pme mesh/force 1.163
           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14610e+03    1.89820e+04    1.36414e+04    1.25292e+03   -2.56322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31598e+03    1.12656e+05    2.11373e+05   -1.38391e+04   -1.69035e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04423e+04    4.10985e+03   -1.32183e+06    2.73555e+05   -1.04828e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28071e+06    3.12643e+02   -2.19223e+02    3.40942e+02    3.85522e-06


DD  step 30999 load imb.: force 30.5%  pme mesh/force 0.976
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73329e+03    1.92057e+04    1.37279e+04    1.36154e+03   -2.55445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01661e+03    1.12328e+05    2.12331e+05   -1.38391e+04   -1.69012e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05402e+04    4.17589e+03   -1.32010e+06    2.74970e+05   -1.04513e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28068e+06    3.14260e+02   -2.19223e+02    3.07528e+02    3.92041e-06


DD  step 31499 load imb.: force 40.9%  pme mesh/force 1.075
           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42767e+03    1.89434e+04    1.35348e+04    1.19335e+03   -2.53525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32051e+03    1.12356e+05    2.12369e+05   -1.38391e+04   -1.69348e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02874e+04    4.11575e+03   -1.32430e+06    2.72365e+05   -1.05194e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28066e+06    3.11282e+02   -2.19223e+02    3.99726e+01    3.79886e-06


DD  step 31999 load imb.: force 55.7%  pme mesh/force 1.076
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46511e+03    1.88097e+04    1.35638e+04    1.21074e+03   -2.56395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.12601e+03    1.12666e+05    2.11465e+05   -1.38391e+04   -1.69251e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04468e+04    4.07361e+03   -1.32409e+06    2.73597e+05   -1.05049e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28062e+06    3.12690e+02   -2.19223e+02   -1.37258e+02    3.96384e-06


DD  step 32499 load imb.: force 45.6%  pme mesh/force 1.009
           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37855e+03    1.91849e+04    1.36771e+04    1.23004e+03   -2.66577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20028e+03    1.12454e+05    2.12211e+05   -1.38391e+04   -1.69151e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04209e+04    4.23159e+03   -1.32203e+06    2.72509e+05   -1.04952e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28055e+06    3.11447e+02   -2.19223e+02    3.70986e+02    4.02270e-06


DD  step 32999 load imb.: force 46.4%  pme mesh/force 1.039
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35913e+03    1.90452e+04    1.35825e+04    1.18946e+03   -2.56805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17688e+03    1.12509e+05    2.13074e+05   -1.38391e+04   -1.69377e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04633e+04    4.03529e+03   -1.32374e+06    2.72057e+05   -1.05168e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28056e+06    3.10931e+02   -2.19223e+02    1.43511e+02    3.88628e-06


DD  step 33499 load imb.: force 45.7%  pme mesh/force 1.023
           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42017e+03    1.89392e+04    1.34706e+04    1.26144e+03   -2.59063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.23651e+03    1.12709e+05    2.13755e+05   -1.38391e+04   -1.69146e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04066e+04    4.16733e+03   -1.32052e+06    2.76168e+05   -1.04435e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28053e+06    3.15629e+02   -2.19223e+02   -9.71290e+01    4.08774e-06


DD  step 33999 load imb.: force 41.9%  pme mesh/force 0.974
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29687e+03    1.92275e+04    1.36817e+04    1.20984e+03   -2.64826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17700e+03    1.12792e+05    2.09992e+05   -1.38391e+04   -1.68819e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06495e+04    4.05663e+03   -1.32059e+06    2.74527e+05   -1.04606e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28051e+06    3.13753e+02   -2.19223e+02    2.54173e+01    3.96172e-06


DD  step 34499 load imb.: force 34.6%  pme mesh/force 1.474
           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36394e+03    1.94405e+04    1.38963e+04    1.16627e+03   -2.58854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29103e+03    1.12054e+05    2.11407e+05   -1.38391e+04   -1.69103e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04448e+04    4.17648e+03   -1.32222e+06    2.73640e+05   -1.04858e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28050e+06    3.12740e+02   -2.19223e+02   -1.22000e+02    3.84150e-06


DD  step 34999 load imb.: force 40.6%  pme mesh/force 0.982
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72584e+03    1.91630e+04    1.37475e+04    1.21558e+03   -2.64582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18850e+03    1.12744e+05    2.10449e+05   -1.38391e+04   -1.68915e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04097e+04    4.11345e+03   -1.32088e+06    2.74255e+05   -1.04662e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28045e+06    3.13443e+02   -2.19223e+02   -1.81404e+02    3.95658e-06


DD  step 35499 load imb.: force 42.5%  pme mesh/force 1.092
           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14736e+03    1.89074e+04    1.38093e+04    1.21618e+03   -2.65185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28681e+03    1.12912e+05    2.13992e+05   -1.38391e+04   -1.69783e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03951e+04    4.06000e+03   -1.32659e+06    2.71290e+05   -1.05530e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28037e+06    3.10054e+02   -2.19223e+02    2.78885e-01    4.06412e-06


DD  step 35999 load imb.: force 56.2%  pme mesh/force 1.309
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42136e+03    1.89462e+04    1.37770e+04    1.19975e+03   -2.63056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22654e+03    1.12683e+05    2.13632e+05   -1.38391e+04   -1.69446e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04666e+04    4.09816e+03   -1.32348e+06    2.74283e+05   -1.04920e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28038e+06    3.13475e+02   -2.19223e+02    2.21147e+01    3.97321e-06


DD  step 36499 load imb.: force 49.5%  pme mesh/force 1.009
           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46902e+03    1.91282e+04    1.37997e+04    1.20263e+03   -2.67868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31657e+03    1.12492e+05    2.12747e+05   -1.38391e+04   -1.69156e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04647e+04    4.10844e+03   -1.32135e+06    2.74926e+05   -1.04643e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28033e+06    3.14209e+02   -2.19223e+02   -4.76757e+01    3.92090e-06


DD  step 36999 load imb.: force 42.3%  pme mesh/force 0.951
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27226e+03    1.89519e+04    1.36376e+04    1.17722e+03   -2.62305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14078e+03    1.12495e+05    2.13210e+05   -1.38391e+04   -1.69446e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04162e+04    4.02285e+03   -1.32460e+06    2.72574e+05   -1.05203e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28029e+06    3.11521e+02   -2.19223e+02    1.88210e+02    3.95156e-06


DD  step 37499 load imb.: force 44.5%  pme mesh/force 1.027
           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37047e+03    1.90767e+04    1.37964e+04    1.27116e+03   -2.67354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.21714e+03    1.12740e+05    2.13606e+05   -1.38391e+04   -1.69483e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02984e+04    4.04853e+03   -1.32392e+06    2.73194e+05   -1.05072e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28026e+06    3.12230e+02   -2.19223e+02   -5.60688e+01    4.05843e-06


DD  step 37999 load imb.: force 18.8%  pme mesh/force 0.977
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30765e+03    1.92637e+04    1.34823e+04    1.24700e+03   -2.63997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31577e+03    1.12694e+05    2.11005e+05   -1.38391e+04   -1.69172e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.02348e+04    4.19195e+03   -1.32346e+06    2.75381e+05   -1.04808e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28029e+06    3.14729e+02   -2.19223e+02    2.05369e+01    4.01968e-06


DD  step 38499 load imb.: force 20.0%  pme mesh/force 0.965
           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28222e+03    1.93654e+04    1.36397e+04    1.19649e+03   -2.59177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20688e+03    1.12446e+05    2.13966e+05   -1.38391e+04   -1.69440e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04818e+04    4.17622e+03   -1.32307e+06    2.74728e+05   -1.04834e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28023e+06    3.13984e+02   -2.19223e+02    2.51928e+02    4.05887e-06


DD  step 38999 load imb.: force 18.4%  pme mesh/force 0.994
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28499e+03    1.88832e+04    1.38178e+04    1.23999e+03   -2.69501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.44069e+03    1.12791e+05    2.12124e+05   -1.38391e+04   -1.69385e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04271e+04    4.14242e+03   -1.32423e+06    2.73017e+05   -1.05121e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28020e+06    3.12028e+02   -2.19223e+02    1.41333e+02    3.98625e-06


DD  step 39499 load imb.: force 19.4%  pme mesh/force 0.975
           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49728e+03    1.89266e+04    1.37901e+04    1.22955e+03   -2.70987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41127e+03    1.12608e+05    2.13288e+05   -1.38391e+04   -1.69343e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05122e+04    4.19356e+03   -1.32253e+06    2.73095e+05   -1.04943e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28017e+06    3.12117e+02   -2.19223e+02    2.57504e+02    3.84113e-06


DD  step 39999 load imb.: force 19.8%  pme mesh/force 0.959

step 40000 Will no longer try dynamic load balancing, as it degraded performance.
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49759e+03    1.95153e+04    1.36648e+04    1.34078e+03   -2.69715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09230e+03    1.12695e+05    2.13530e+05   -1.38391e+04   -1.69249e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04095e+04    3.97764e+03   -1.32131e+06    2.74851e+05   -1.04646e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28012e+06    3.14123e+02   -2.19223e+02    1.52099e+02    4.15542e-06


DD  step 40499 load imb.: force 20.2%  pme mesh/force 0.948
           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24382e+03    1.90527e+04    1.36632e+04    1.24732e+03   -2.66349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17793e+03    1.12993e+05    2.12314e+05   -1.38391e+04   -1.69473e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05534e+04    4.15278e+03   -1.32484e+06    2.72844e+05   -1.05199e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28010e+06    3.11830e+02   -2.19223e+02   -1.37480e+02    4.04291e-06


DD  step 40999 load imb.: force 16.4%  pme mesh/force 0.956
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59028e+03    1.92802e+04    1.36623e+04    1.33553e+03   -2.65572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.20907e+03    1.12303e+05    2.13823e+05   -1.38391e+04   -1.69309e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05030e+04    4.08978e+03   -1.32179e+06    2.74423e+05   -1.04737e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28007e+06    3.13635e+02   -2.19223e+02   -6.26236e+01    3.96620e-06


DD  step 41499 load imb.: force 17.7%  pme mesh/force 0.969
           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41647e+03    1.90755e+04    1.37020e+04    1.28696e+03   -2.73270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35134e+03    1.12281e+05    2.09421e+05   -1.38391e+04   -1.68787e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04595e+04    3.99791e+03   -1.32145e+06    2.72908e+05   -1.04854e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28006e+06    3.11904e+02   -2.19223e+02   -3.72261e+02    3.90685e-06


DD  step 41999 load imb.: force 19.9%  pme mesh/force 0.980
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49508e+03    1.94136e+04    1.38165e+04    1.23516e+03   -2.65480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13391e+03    1.12710e+05    2.11988e+05   -1.38391e+04   -1.69280e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04705e+04    4.14475e+03   -1.32288e+06    2.74799e+05   -1.04808e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28002e+06    3.14065e+02   -2.19223e+02   -4.87682e+01    4.05468e-06


DD  step 42499 load imb.: force 17.6%  pme mesh/force 0.962
           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29552e+03    1.95867e+04    1.36013e+04    1.18864e+03   -2.65081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.08801e+03    1.12249e+05    2.14233e+05   -1.38391e+04   -1.69480e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04001e+04    4.08043e+03   -1.32357e+06    2.74644e+05   -1.04892e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28000e+06    3.13887e+02   -2.19223e+02   -1.69896e+02    3.99169e-06


DD  step 42999 load imb.: force 18.9%  pme mesh/force 0.952
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34838e+03    1.87265e+04    1.38093e+04    1.21916e+03   -2.62723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17882e+03    1.12255e+05    2.14160e+05   -1.38391e+04   -1.69494e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03533e+04    4.12551e+03   -1.32423e+06    2.72166e+05   -1.05206e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27999e+06    3.11055e+02   -2.19223e+02    2.15108e+02    4.04039e-06


DD  step 43499 load imb.: force 20.5%  pme mesh/force 0.960
           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31873e+03    1.85846e+04    1.36901e+04    1.09198e+03   -2.50245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.15081e+03    1.12940e+05    2.13292e+05   -1.38391e+04   -1.69565e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04904e+04    4.18683e+03   -1.32524e+06    2.75892e+05   -1.04935e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27998e+06    3.15314e+02   -2.19223e+02   -1.11237e+02    3.99024e-06


DD  step 43999 load imb.: force 19.7%  pme mesh/force 0.967
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62529e+03    1.91065e+04    1.35171e+04    1.33679e+03   -2.64903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11871e+03    1.12315e+05    2.12169e+05   -1.38391e+04   -1.69311e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04110e+04    4.08569e+03   -1.32391e+06    2.72618e+05   -1.05129e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27991e+06    3.11572e+02   -2.19223e+02    9.01897e+01    4.04517e-06


DD  step 44499 load imb.: force 18.3%  pme mesh/force 0.975
           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60258e+03    1.93509e+04    1.35255e+04    1.21478e+03   -2.59483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29263e+03    1.12514e+05    2.13140e+05   -1.38391e+04   -1.69292e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03905e+04    4.06032e+03   -1.32226e+06    2.75662e+05   -1.04660e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27988e+06    3.15051e+02   -2.19223e+02    1.66311e+02    3.96864e-06


DD  step 44999 load imb.: force 15.3%  pme mesh/force 0.940
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37337e+03    1.88505e+04    1.37425e+04    1.26002e+03   -2.63602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.24837e+03    1.12865e+05    2.10954e+05   -1.38391e+04   -1.69160e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.06357e+04    4.02345e+03   -1.32312e+06    2.73061e+05   -1.05006e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27986e+06    3.12078e+02   -2.19223e+02   -7.82049e+01    3.81887e-06


DD  step 45499 load imb.: force 17.9%  pme mesh/force 0.982
           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41450e+03    1.90322e+04    1.36863e+04    1.24575e+03   -2.72556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28351e+03    1.12347e+05    2.12644e+05   -1.38391e+04   -1.69292e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05751e+04    4.11455e+03   -1.32314e+06    2.71625e+05   -1.05152e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27980e+06    3.10437e+02   -2.19223e+02    1.85404e+01    3.99889e-06


DD  step 45999 load imb.: force 19.3%  pme mesh/force 0.967
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25390e+03    1.91755e+04    1.36164e+04    1.28669e+03   -2.64857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.25485e+03    1.12306e+05    2.12488e+05   -1.38391e+04   -1.69342e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03794e+04    4.09879e+03   -1.32405e+06    2.73978e+05   -1.05007e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27979e+06    3.13126e+02   -2.19223e+02    7.16184e+01    4.08241e-06


DD  step 46499 load imb.: force 19.4%  pme mesh/force 0.981
           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43991e+03    1.93871e+04    1.35918e+04    1.30936e+03   -2.72679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.26067e+03    1.12193e+05    2.11498e+05   -1.38391e+04   -1.69226e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04230e+04    4.18523e+03   -1.32354e+06    2.74179e+05   -1.04936e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27976e+06    3.13356e+02   -2.19223e+02   -1.13448e+02    4.03989e-06


DD  step 46999 load imb.: force 18.3%  pme mesh/force 0.974
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33646e+03    1.96253e+04    1.36458e+04    1.26331e+03   -2.61885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.33074e+03    1.12195e+05    2.11504e+05   -1.38391e+04   -1.69186e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.03962e+04    4.03909e+03   -1.32298e+06    2.74180e+05   -1.04880e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27970e+06    3.13357e+02   -2.19223e+02   -1.97684e+02    3.96462e-06


DD  step 47499 load imb.: force 18.3%  pme mesh/force 0.983
           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45155e+03    1.87884e+04    1.36163e+04    1.07853e+03   -2.65963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18633e+03    1.12602e+05    2.13520e+05   -1.38391e+04   -1.69543e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04169e+04    4.02929e+03   -1.32524e+06    2.73330e+05   -1.05191e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27971e+06    3.12385e+02   -2.19223e+02    5.77642e+01    3.92211e-06


DD  step 47999 load imb.: force 18.8%  pme mesh/force 0.978
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51569e+03    1.94118e+04    1.36377e+04    1.25837e+03   -2.67267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.17769e+03    1.12874e+05    2.13420e+05   -1.38391e+04   -1.69352e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.05572e+04    4.24372e+03   -1.32194e+06    2.73487e+05   -1.04845e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27962e+06    3.12565e+02   -2.19223e+02   -1.83670e+01    4.02315e-06


DD  step 48499 load imb.: force 19.5%  pme mesh/force 0.961
           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27022e+03    1.92747e+04    1.36430e+04    1.25334e+03   -2.68776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28369e+03    1.12371e+05    2.12291e+05   -1.38391e+04   -1.69235e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04600e+04    4.04076e+03   -1.32299e+06    2.72302e+05   -1.05069e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27966e+06    3.11211e+02   -2.19223e+02    2.72805e+02    4.00569e-06


DD  step 48999 load imb.: force 18.0%  pme mesh/force 0.956
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37707e+03    1.87641e+04    1.36848e+04    1.29348e+03   -2.62410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.25543e+03    1.12213e+05    2.13338e+05   -1.38391e+04   -1.69422e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04563e+04    4.01760e+03   -1.32428e+06    2.72887e+05   -1.05139e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27964e+06    3.11879e+02   -2.19223e+02   -1.40284e+01    4.03050e-06


DD  step 49499 load imb.: force 18.0%  pme mesh/force 0.978
           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65126e+03    1.98723e+04    1.37269e+04    1.26022e+03   -2.70058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.18005e+03    1.11924e+05    2.12116e+05   -1.38391e+04   -1.69098e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04187e+04    4.18415e+03   -1.32119e+06    2.75855e+05   -1.04533e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27958e+06    3.15272e+02   -2.19223e+02   -3.26758e+02    4.12295e-06


DD  step 49999 load imb.: force 18.5%  pme mesh/force 0.969
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Fri Aug 19 08:25:39 2022


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53264e+03    1.90953e+04    1.36732e+04    1.19149e+03   -2.70321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.13544e+03    1.12864e+05    2.12068e+05   -1.38391e+04   -1.69274e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04669e+04    3.88998e+03   -1.32336e+06    2.74242e+05   -1.04912e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.27954e+06    3.13428e+02   -2.19223e+02   -1.08224e+02    4.05879e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39647e+03    1.90617e+04    1.37225e+04    1.22420e+03   -2.64624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.22715e+03    1.12489e+05    2.12730e+05   -1.38391e+04   -1.69366e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.04323e+04    4.10038e+03   -1.32376e+06    2.73707e+05   -1.05005e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28103e+06    3.12817e+02   -2.19223e+02    1.40747e+01    0.00000e+00

   Total Virial (kJ/mol)
    9.10190e+04    1.37662e+03   -1.56599e+02
    1.37869e+03    9.05478e+04   -6.96982e+02
   -1.58022e+02   -6.96207e+02    9.08060e+04

   Pressure (bar)
    5.85235e+00   -4.37375e+01    7.17114e+00
   -4.38031e+01    2.34961e+01    2.28144e+01
    7.21618e+00    2.27899e+01    1.28757e+01

      T-Protein  T-non-Protein
    3.12744e+02    3.12824e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           47141.684562      424275.161     0.3
 NxN QSTab Elec. + LJ [F]           1616558.047584    66278879.951    52.6
 NxN QSTab Elec. + LJ [V&F]           16361.373224      965321.020     0.8
 NxN LJ [F]                             216.463248        7143.287     0.0
 NxN LJ [V&F]                             2.199872          94.594     0.0
 NxN QSTab Elec. [F]                1409059.959552    47908038.625    38.0
 NxN QSTab Elec. [V&F]                14261.184504      584708.565     0.5
 1,4 nonbonded interactions            1044.420888       93997.880     0.1
 Calc Weights                         15484.359681      557436.949     0.4
 Spread Q Bspline                    330333.006528      660666.013     0.5
 Gather F Bspline                    330333.006528     1981998.039     1.6
 3D-FFT                              689833.174472     5518665.396     4.4
 Solve PME                             1035.751936       66288.124     0.1
 Reset In Box                           103.123773         309.371     0.0
 CG-CoM                                 103.433454         310.300     0.0
 Bonds                                  205.554111       12127.693     0.0
 Propers                                889.567791      203711.024     0.2
 Impropers                               64.451289       13405.868     0.0
 Pos. Restr.                            200.804016       10040.201     0.0
 Virial                                  56.766807        1021.803     0.0
 Stop-CM                                 51.819954         518.200     0.0
 Calc-Ekin                             1032.476454       27876.864     0.0
 Lincs                                  195.461727       11727.704     0.0
 Lincs-Mat                              986.459184        3945.837     0.0
 Constraint-V                          5156.006232       41248.050     0.0
 Constraint-Vir                          49.702707        1192.865     0.0
 Settle                                1588.395298      513051.681     0.4
 CMAP                                    25.900518       44030.881     0.0
 Urey-Bradley                           722.764455      132265.895     0.1
-----------------------------------------------------------------------------
 Total                                               126064297.840   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 343033.5


Dynamic load balancing report:
 DLB got disabled because it was unsuitable to use.
 Average load imbalance: 23.2%.
 The balanceable part of the MD step is 67%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 15.5%.
 Average PME mesh/force load: 1.008
 Part of the total run time spent waiting due to PP/PME imbalance: 0.6 %

NOTE: 15.5 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You might want to use dynamic load balancing (option -dlb.)
      You can also consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.

     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 224 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       224    1       1001       4.422       2224.424   3.3
 DD comm. load        224    1        640       0.080         40.132   0.1
 DD comm. bounds      224    1        278       0.025         12.375   0.0
 Send X to PME        224    1      50001       5.980       3008.303   4.5
 Neighbor search      224    1       1001       2.219       1116.136   1.7
 Comm. coord.         224    1      49000      12.542       6309.159   9.5
 Force                224    1      50001      55.223      27779.478  41.7
 Wait + Comm. F       224    1      50001      21.856      10994.751  16.5
 PME mesh *            32    1      50001      83.134       5974.326   9.0
 PME wait for PP *                             32.837       2359.759   3.5
 Wait + Recv. PME F   224    1      50001       4.529       2278.519   3.4
 NB X/F buffer ops.   224    1     148001       1.004        505.035   0.8
 Write traj.          224    1        101       0.420        211.230   0.3
 Update               224    1      50001       0.186         93.638   0.1
 Constraints          224    1      50003       0.505        254.183   0.4
 Comm. energies       224    1       5001       6.856       3448.635   5.2
 Rest                                           0.165         82.965   0.1
-----------------------------------------------------------------------------
 Total                                        116.011      66695.958 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1     100002      31.193       2241.660   3.4
 PME spread            32    1      50001      17.223       1237.714   1.9
 PME gather            32    1      50001      14.925       1072.547   1.6
 PME 3D-FFT            32    1     100002      12.420        892.564   1.3
 PME 3D-FFT Comm.      32    1     200004       4.804        345.198   0.5
 PME solve Elec        32    1      50001       2.525        181.462   0.3
-----------------------------------------------------------------------------

NOTE: 5 % of the run time was spent communicating energies,
      you might want to use the -gcom option of mdrun

               Core t (s)   Wall t (s)        (%)
       Time:    29698.739      116.011    25599.9
                 (ns/day)    (hour/ns)
Performance:       74.477        0.322
Finished mdrun on rank 0 Fri Aug 19 08:25:39 2022

